Information card for entry 7242235

Structure parameters

• Chemical name: 3,6-Bis(4-hydroxyphenyl)-2,5-bis((S)-2-methylbutyl)-2,5- dihydropyrrolo[3,4-c]pyrrole-1,4-dione
• Formula: C28 H32 N2 O4
• Calculated formula: C28 H32 N2 O4
• SMILES: Oc1ccc(cc1)C1N(C(=O)C2C=1C(=O)N(C=2c1ccc(O)cc1)C[C@@H](C)CC)C[C@@H](C)CC
• Title of publication: Solid state structure and properties of phenyl diketopyrrolopyrrole derivatives
• Authors of publication: Humphreys, Joshua; Pop, Flavia; Hume, Paul A.; Murphy, Alanna S.; Lewis, William; Davies, E. Stephen; Argent, Stephen P.; Amabilino, David B.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 8
• Pages of publication: 1796 - 1814
• a: 11.3208 ± 0.0002 Å
• b: 8.58917 ± 0.00016 Å
• c: 13.192 ± 0.0003 Å
• α: 90°
• β: 108.388 ± 0.002°
• γ: 90°
• Cell volume: 1217.25 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No